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Information card for entry 7212322
Preview
| Coordinates | 7212322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H61 Cl2 N5 O13 S |
|---|---|
| Calculated formula | C33 H61 Cl2 N5 O13 S |
| SMILES | [Cl-].[Cl-].S(=O)(=O)([O-])[O-].O1c2cccc(C[NH2+]CC[NH+]3CC[NH2+]Cc4cc(OCCN(CC1)CCOc1cc(C[NH2+]CC3)ccc1)ccc4)c2.O.O.O.O.O.O |
| Title of publication | Binding of various anions in laterally non-symmetric aza-oxa cryptands through H-bonds: characterization of water clusters of different nuclearity |
| Authors of publication | Das, Madhab C.; Ghosh, Sujit K.; Sen, Susan; Bharadwaj, Parimal K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 2967 |
| a | 9.465 ± 0.004 Å |
| b | 26.756 ± 0.006 Å |
| c | 16.27 ± 0.005 Å |
| α | 90° |
| β | 93.333 ± 0.006° |
| γ | 90° |
| Cell volume | 4113 ± 2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0945 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.2054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212322.cif |
| 180454 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/23. |
7212322.cif |
| 92830 | 2014-01-12 | cif/ Adding structures of 7212319, 7212320, 7212321, 7212322, 7212323, 7212324 via cif-deposit CGI script. |
7212322.cif |
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Users of the data should acknowledge the original authors of the
structural data.